Our focus is on the understanding and development of new materials for energy, environment and health applications. We use ab-initio methods, Monte Carlo and Molecular dynamics methods, Coarse-grain molecular dynamics and Brownian Dynamics to predicts properties of varied class of materials viz., nanoclusters, fluids, solids, metals, polymers. The properties of interests are: interfacial properties, phase diagrams (VLE,LLE,SLE), dynamical,electronic, thermal properties and rheological properties.

What We Do

  • Electronic, optical and structural properties of nanoparticle-polymer system
  • Bottom up approach for the development of battery material
  • Structure, dynamics and interfacial properties of nanofluids
  • Design of anti-icing, anti-fouling surfaces
  • Separation of Macromolecules using surface electrophoresis
  • Stable solid structure under confinement and free-energy of nano-crystals
  • Extraction of heavy Metal-Ion from aqueous medium.


Physical Address

Office: 469, Faculty Building (FB)
Phone: +91-512-259 7017 (Computational Lab); 6850 (Expt. Lab)
Fax: 91-512-259 0104

Contact Form


On Going Projects

From Government Agencies

  1. Understanding the self-assembly behavior of amphiphillic molecules on surfaces, DST 2013-2016, ₹ 5.4 millions
  2. Advanced Computation and Research, MHRD, 2013-2018, ₹ 57 millions
  3. Center of Material Modeling, Mechanics and Applications, MHRD, 2014-2019, ₹ 68.9 millions
  4. Molecular Simulation study of the wetting behavior of polymer grafted silica surfaces, DST, 2013-2017, ₹ 0.46 million

From Industry

  1. Understanding adsorption-desorption mechanism of nanoparticles on surfaces, Unilever, 2013-2014, ₹ 1.55 million

Completed Projects

From Industry

  1. Understanding the nanoscale properties related to diffusion, surface stress and modulus of lithium ion cell materials using atomistic simulations, General Motors, 2011-2012, ₹ 3.1 millions
  2. Electronic, Optical, Structural and Dynamical Properties of ZnS-PMMA Nanocomposite, Samsung R&D, 2011-2012, ₹ 2.50 millions
  3. Development of extra light and strong anti-weathering nets, Ingen, 2011-12, ₹ 0.73 million

From Government Agencies

  1. Segregation of vibrated granular materials, DST 2011-2014, ₹3.38 millions
  2. Polymer-nanofiber separator for batteries, DST, 2011-2014, ₹ 4.14 millions
  3. Wetting behaviour of aqueous organic fluids on functinal surfaces, UP-CST, 2010-2013, ₹ 0.6 millions
  4. Molecular simulation of wetting transitions of functional surfaces, CSIR, 2009-2012, ₹ 1.2 millions
  5. Structural and dynamical properties of organic and acqueous fluids at nanoscale, DST,2010-2013, ₹ 3.35 millions
  6. Setting up of a supercomputing facilty at IIT Kanpur, DST, 2010-2013, ₹ 99.6 millions
  7. Improving the wettability of liquid Sodium on Metal/Alloys, DAE-IGCAR, 2009-2011, ₹ 1.586 millions
  8. Monte Carlo Simulation Study of Metal-Ion Solvent Systems, DAE-BRNS, 2009-2012, ₹ 3.625 millions
  9. Mesostructured Functional Thin Films and Interfaces of Soft Materials, IRPHA, DST, 2007-2011, ₹ 49.5 millions
  10. Segregation in Heterogeneous Media, IIT Kanpur, 2007-2010, ₹ 0.5 million
  11. Molecular simulation of associating fluids and their mixtures. DAE-BRNS, 2006-2009, ₹1 million
  12. Phase equilibria and interfacial properties of fluid and their mixture in nanoporous materials, DST, 2006-2009, ₹1.881 millions
  13. Structure, dynamics and phase behavior of complex fluids via Molecular Simulation, IIT Kanpur, 2006-2007, ₹0.9 million


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Congratulations to Dr. Atanu K Metya!

Successfully defended his Doctoral Thesis on Ice Nucleation in the Presence of Foreign Substances

Congratulations to Manish Maurya!

Article named Treatment of Flue Gas Using Graphene Sponge: A Simulation Study by Manish has been accepted. Keep up the good work!!

Congratulations to Parul Katiyar!

For bagging the best poster presentation award at Research Scholar Day, IIT Kanpur, 2017.

Congratulations to Anitha Kommu!

On completion of her doctoral degree. Her thesis was titled Removal of Heavy Metal ions and Organic Pollutants from Industrial Wastewater using Nanomaterials. Wishing her good luck in all her future endeavours as Dr. Anitha Kommu !!

Congratulations Sadanandam Namsani!

Heartiest congratulations to Sadanandam Namsani on completion of his doctoral degree. Wishing him good luck in all his future endeavours as Dr. Sadanandam Namasani !! The thesis entitled Force field development and prediction of thermal conductivity of nanocomposites

Congratulations Dr. Arun Kumar Singh!

Heartiest congratulations to Dr. Arun Kumar Singh on winning the International Association of Advanced Materials Scientist Medal for the year 2017. We once again congratulate Dr. Arun K Singh for this great achievement and wish many more awards and all the very best for his future life!!

Congratulations Dr. Nihar Biswal and Mr. Naveen Rangera!

Heartiest congratulations to Dr. Nihar Biswal and Mr. Naveen Rangera for the First experimental research paper!!

Congratulations Dr. Nihar Biswal and Mr. Naveen Rangera!

Heartiest congratulations to Dr. Nihar Biswal and Mr. Naveen Rangera for the First experimental research paper!!

Congratulations Sadanandam Namsani!

The manuscript has been accepted in The Journal of Physical Chemistry B Effect of Different Surfactants on the Interfacial Behavior of n-Hexane-Water System in Presence of Silica Nanoparticles

Congratulations Sadanandam Namsani!

Sadanandam’s manuscript has been accepted in Faraday Discussions Dewetting dynamics of gold film on graphene: Implications for nanoparticle formation

Feature and Cover Article!

Featured and cover article on J. Chem. Phys. 141, 204701 (2014); Ice and water droplets on graphite: A comparison of quantum and classical simulations.